diff options
author | Thomas White <taw@physics.org> | 2015-03-12 13:20:17 +0100 |
---|---|---|
committer | Thomas White <taw@physics.org> | 2015-03-12 16:37:25 +0100 |
commit | d17da445040ac23aec7770c214ab0bdbf315f959 (patch) | |
tree | 135d2193f56c93d83910da891219b07464efedb2 /src/hrs-scaling.c | |
parent | 5777736c952477d2bf912739862a66d1c0089cbc (diff) |
Show more information about rejected crystals
Diffstat (limited to 'src/hrs-scaling.c')
-rw-r--r-- | src/hrs-scaling.c | 37 |
1 files changed, 29 insertions, 8 deletions
diff --git a/src/hrs-scaling.c b/src/hrs-scaling.c index e21c9066..141139d5 100644 --- a/src/hrs-scaling.c +++ b/src/hrs-scaling.c @@ -425,31 +425,45 @@ static void reset_scaling_flag(Crystal *crystal) } -static int test_convergence(double *old_osfs, double *old_Bs, int n, - Crystal **crystals) +static int test_convergence(double *old_osfs, double *old_Bs, int *old_flags, + int n, Crystal **crystals) { int i; double total_osf_change = 0.0; double total_B_change = 0.0; int n_change = 0; + int n_newreject = 0; int n_reject = 0; for ( i=0; i<n; i++ ) { - if ( crystal_get_user_flag(crystals[i]) == 0 ) { + + int oldf = old_flags[i]; + int newf = crystal_get_user_flag(crystals[i]); + + if ( (oldf==0) && (newf==0) ) { + /* Crystal OK before and now */ double new_osf = crystal_get_osf(crystals[i]); double new_B = crystal_get_Bfac(crystals[i]); total_osf_change += fabs(new_osf - old_osfs[i]); total_B_change += fabs(new_B - old_Bs[i]); n_change++; - } else { + + } else if ( (oldf==0) && (newf!=0) ) { + /* Crystal bad now, but OK before */ + n_newreject++; + + } + + if ( newf != 0 ) { + /* Crystal is bad now, don't care about before */ n_reject++; } } STATUS("Mean OSF change: %10.3f Mean B change: %10.3f A^2 " - "Rejected: %i\n", + "Newly rejected: %4i Total rejected : %4i\n", total_osf_change/n_change, 1e20*total_B_change/n_change, - n_reject); + n_newreject, n_reject); return (total_osf_change/n_change) < 0.01; } @@ -463,6 +477,7 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads, RefList *full = NULL; double *old_osfs; double *old_Bs; + int *old_flags; int done; for ( i=0; i<n; i++ ) { @@ -476,7 +491,10 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads, old_osfs = malloc(n*sizeof(double)); old_Bs = malloc(n*sizeof(double)); - if ( (old_osfs == NULL) || (old_Bs == NULL) ) return NULL; + old_flags = malloc(n*sizeof(int)); + if ( (old_osfs == NULL) || (old_Bs == NULL) || (old_flags == NULL) ) { + return NULL; + } /* Iterate */ i = 0; @@ -490,6 +508,7 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads, for ( j=0; j<n; j++ ) { old_osfs[j] = crystal_get_osf(crystals[j]); old_Bs[j] = crystal_get_Bfac(crystals[j]); + old_flags[j] = crystal_get_user_flag(crystals[j]); reset_scaling_flag(crystals[j]); } @@ -510,7 +529,8 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads, crystal_get_osf(crystals[j])/norm_sf); } - done = test_convergence(old_osfs, old_Bs, n, crystals); + done = test_convergence(old_osfs, old_Bs, old_flags, + n, crystals); /* Generate list for next iteration */ reflist_free(full); @@ -526,5 +546,6 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads, free(old_osfs); free(old_Bs); + free(old_flags); return full; } |